[gmx-users] g_energy and average value

[David van der Spoel]

Dongsheng Zhang wrote:
> Hi, all,
> 
> Could anyone tell me how to get the average value of pressure in
> g_energy command? The output value of the average of pressure by
> g_energy is not the same as the result as I get by hand. The command I
> used is:
> g_energy -f ../continue.edr -e 1
> 
> the output value is:
> Energy             Average       RMSD     Fluct.      Drift  Tot-Drift
> -------------------------------------------------------------------------------
> Pressure (bar)      208.23    463.175    463.103   -28.2168    -28.245

this is becuase this is a continuation file. I think it should work 
reliably in 3.3 or 3.3.1 (not out yet)

>  
> 
> The file energy.xvg is
> 
> 
> # This file was created by g_energy
> # which is part of G R O M A C S:
> # Grunge ROck MAChoS
> # All this happened at: Thu Dec  1 05:17:36 2005
> #
> @    title "Gromacs Energies"
> @    xaxis  label "Time (ps)"
> @    yaxis  label "E (kJ mol\S-1\N)"
> @TYPE xy
> @ view 0.15, 0.15, 0.75, 0.85
> @ legend on
> @ legend box on
> @ legend loctype view
> @ legend 0.78, 0.8
> @ legend length 2
> @ s0 legend "Pressure (bar)"
>     0.000000  168.350006
>     0.100000  -191.241074
>     0.200000  556.713135
>     0.300000  479.822693
>     0.400000  814.651672
>     0.500000  309.968658
>     0.600000  1050.479492
>     0.700000  392.853516
>     0.800000  396.096100
>     0.900000  -35.865143
>     1.000000   65.964676
> 
> the average value of pressure I got by hand is about 363.9
> 
> 
> Thank you for your help!
> 
> 
> 


-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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